(1S,5R)-3-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 377702
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3c(ncc3)CC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C21H27N5O2/c1-2-19-23-10-12-24(19)11-8-20(27)25-13-16-6-7-18(15-25)26(21(16)28)14-17-5-3-4-9-22-17/h3-5,9-10,12,16,18H,2,6-8,11,13-15H2,1H3/t16-,18+/m0/s1
• InChIKey: OLWGBMNKUKOUHH-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(2-ethylimidazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4082274
• LogD (pH = 7.4): 0.40623295
• Log P: 0.60340035
• 摩尔折射率: 104.8549 cm^3
• 极化性: 40.66967 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.14
• LOG S: -2.11
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6